5-(2,6-difluorophenoxymethyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 631162
• 分子式: C18H13F2N5O3
• 平均质量: 385.3243264
• 单一同位素质量: 385.09864574
• SMILES: c12n(ncc1CNC(=O)c1noc(c1)COc1c(F)cccc1F)cccn2
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H13F2N5O3/c19-13-3-1-4-14(20)16(13)27-10-12-7-15(24-28-12)18(26)22-8-11-9-23-25-6-2-5-21-17(11)25/h1-7,9H,8,10H2,(H,22,26)
• InChIKey: XJPRYOKXPLZPRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.983202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9743459
• LogD (pH = 7.4): 1.9743544
• Log P: 1.9743646
• 摩尔折射率: 104.8174 cm^3
• 极化性: 34.338097 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.44
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6